(1s 2 2s 2 2p 6 3d 1 ) 2 D S 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3d- electron | |
| 1 | 3d | 1.715926 | 1.30146271 |
| 2 | 4d | 1.819833 | -.56589646 |
| 3 | 3d | 2.823024 | .45089861 |
| 4 | 4d | 3.491624 | -.19420270 |
| 5 | 5d | 5.983670 | -.01985178 |
| 6 | 3d | 8.020695 | .01047920 |
| 7 | 4d | 50.628518 | .00000497 |
| ORB.ENERGY,a.u. | -2.093600 | ||
| NORM | 1.000000 | < R > | 1.615327 | < R2 > | 3.024943 | < 1/R > | .739076 | < 1/R**2 > | .680952 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.751898 | .45352411 |
| 2 | 3p | 6.992214 | .46824691 |
| 3 | 5p | 4.571658 | .00626906 |
| 4 | 4p | 5.780250 | .16248075 |
| 5 | 2p | 14.159189 | .01048914 |
| 6 | 5p | 29.310404 | -.00051916 |
| 7 | 3p | 5.953578 | .00604633 |
| 8 | 3p | 46.174892 | .00021199 |
| 9 | 2p | 59.732636 | .00005764 |
| ORB.ENERGY,a.u. | -9.498700 | ||
| NORM | 1.000000 | < R > | .436871 | < R2 > | .236783 | < 1/R > | 2.975540 | < 1/R**2 > | 12.354186 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.989325 | .36858321 |
| 2 | 2s | 6.442297 | -.85970809 |
| 3 | 3s | 5.575625 | -.27525093 |
| 4 | 4s | 24.914558 | .00121352 |
| 5 | 3s | 17.541103 | .00850137 |
| 6 | 5s | 4.402337 | -.00114802 |
| 7 | 2s | 59.727414 | .00002233 |
| ORB.ENERGY,a.u. | -11.839000 | ||
| NORM | 1.000000 | < R > | .473664 | < R2 > | .265775 | < 1/R > | 3.085444 | < 1/R**2 > | 39.177017 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.575427 | 1.01261164 |
| 2 | 2s | 20.321974 | -.02159573 |
| 3 | 3s | 13.991947 | .01635575 |
| 4 | 4s | 54.943948 | -.00070440 |
| 5 | 4s | 6.523905 | .00239384 |
| 6 | 5s | 67.696767 | .00021818 |
| 7 | 5s | 7.152926 | -.00167104 |
| 8 | 2s | 32.067624 | -.00095352 |
| 9 | 3s | 94.180595 | -.00003150 |
| ORB.ENERGY,a.u. | -94.523000 |
| NORM | 1.000000 | < R > | .097119 | < R2 > | .012677 | < 1/R > | 15.569834 | < 1/R**2 > | 488.976743 |
Total Energy= -389.66385068 a.u.
Kinetic Energy= 389.65858538 a.u.
Potential Energy= -779.32243605 a.u.
Virial Ratio = -2.00001351